About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Defects and Interfaces: Modeling and Experiments
|
Presentation Title |
Atomic Structure and Defect-interactions at Semi-coherent Metal/Oxide Interfaces |
Author(s) |
Samrat Choudhury, Blas Uberuaga |
On-Site Speaker (Planned) |
Samrat Choudhury |
Abstract Scope |
The irradiation resistance and mechanical properties of metal/oxide nanocomposites are governed by the atomic structure and chemistry of the metal/oxide interfaces. In this work, we investigated the local atomic structure, solute segregation, and defect-interface interactions at semi-coherent metal/oxide interfaces using electronic structure calculations. It was observed that the presence of misfit dislocation leads to chemical imbalance at the interface, requiring a critical number of defects - iron-vacancies and/or interstitial oxygens to stabilize the metal/oxide interface. Further, the solute segregation behavior at a metal/oxide interface depends on the oxide forming tendency of the solute as well as local oxygen environment, the later varies significantly between the misfit dislocations and the coherent terraces. Finally, we found that the stoichiometry and the location of the misfit dislocation extra half-plane (in the metal or the oxide) drive defect-interface interactions. The insights gained in this research provides principles to design novel irradiation resistant metal/oxide interfaces. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Nuclear Materials, Thin Films and Interfaces |